user200000 / revelsmd

Revels MD is a developmental code for calculating structural quantities from atomistic simulations with reduced variance
MIT License
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RevelsMD

RevelsMD is a code for force based estimation of equilibrium structural features from atomistic simulations, with greatly reduced variance

The code can calculate both three-dimensional solvent densities for NVT simulations, and radial distribution functions. The code can parse Gromacs, Lammps and Vasp inputs as well as being directly interfaced with via numpy arrays.

Please install the code by cloning the directory and performing a local installation using pip.